Information card for entry 4033644

Structure parameters

• Formula: C17 H12 B F2 N O3
• Calculated formula: C17 H12 B F2 N O3
• SMILES: [B]1(F)(F)[N]2C(=O)c3ccccc3C=2C=C(c2ccc(cc2)OC)O1
• Title of publication: Development of a Class of Easily Scalable, Electron-Deficient, Core-Extended Benzo-Fused Azadipyrromethene Derivatives ("MB-DIPY").
• Authors of publication: Zatsikha, Yuriy V.; Shamova, Liliya I.; Blesener, Tanner S.; Kuzmin, Ilya A.; Germanov, Yaroslaw V.; Herbert, David E.; Nemykin, Victor N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 7.3366 ± 0.0019 Å
• b: 14.047 ± 0.004 Å
• c: 14.462 ± 0.004 Å
• α: 83.268 ± 0.009°
• β: 76.71 ± 0.009°
• γ: 85.528 ± 0.009°
• Cell volume: 1438.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1836
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.546
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No